Bioisosteric replacement and the functional group optimization of a lead are well established and important medicinal chemistry methods applied in drug discovery. In silico methods for performing these medicinal chemistry transformations can significantly expand the chemistry for a project, and increase the chance of success. Previous in silico methods for performing these transformations are typically limited to 2D space, ignore the receptor, or rank molecules using simplistic descriptors. In this work, a new method for performing the transformations in the context of the 3D receptor and ranking the results using energy scores and synthetic feasibility is presented.

Computational approach for performing medchem transformations within a 3D active site

249th National Meeting (2015)

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